8-fluoro-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 428487
• 分子式: C19H22FN3O3
• 平均质量: 359.3946832
• 单一同位素质量: 359.1645198
• SMILES: C(=O)([C@H]1N(Cc2nc3c(c(c2)O)cccc3F)CCC1)N1CCOCC1
• Canonical SMILES: O=C([C@@H]1CCCN1Cc1cc(O)c2c(n1)c(F)ccc2)N1CCOCC1
• InChI: InChI=1S/C19H22FN3O3/c20-15-4-1-3-14-17(24)11-13(21-18(14)15)12-23-6-2-5-16(23)19(25)22-7-9-26-10-8-22/h1,3-4,11,16H,2,5-10,12H2,(H,21,24)/t16-/m0/s1
• InChIKey: TXFLMJKKDAWMKG-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[(2S)-2-(morpholine-4-carbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[(2S)-2-(morpholin-4-ylcarbonyl)pyrrolidin-1-yl]methyl}quinolin-4-ol (non-preferred name)

理论计算性质

JChem

• Acid pKa: 9.966675
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9206529
• LogD (pH = 7.4): 1.4929925
• Log P: 1.5105519
• 摩尔折射率: 94.2581 cm^3
• 极化性: 37.599216 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.23
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3